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Design of bimetallic Rh-M catalysts for N2O decomposition: From DFT calculation to experimental study
Molecular Catalysis ( IF 3.9 ) Pub Date : 2017-12-15 , DOI: 10.1016/j.mcat.2017.12.008
Hao Chen , Qinghua Lu , Chunhai Yi , Bolun Yang , Suitao Qi

To understand the second doped metal influence on catalytic activity for N2O decomposition, the mechanisms of N2O decomposition over Rh-M(M = Co, Ni and Cu) bimetallic catalysts were investigated by density functional theory (DFT). Co doped into Rh catalyst can increase the activity for N2O decomposition due to the decrease of the activation energy of rate-determining step while Ni and Cu present contrary performance. A series of corresponding RhM catalysts supported on SBA-15 was prepared and applied in N2O catalytic decomposition. The catalytic activity trend of Rh-M catalysts for N2O decomposition is determined as Rh7Co1/SBA-15 > Rh/SBA-15 > Rh7Ni1/SBA-15 > Rh7Cu1/SBA-15, which is in consistency with the corresponding DFT calculation results.



中文翻译:

用于N 2 O分解的双金属Rh-M催化剂的设计:从DFT计算到实验研究

为了理解对于N对催化活性的第二掺杂金属影响2 ö分解,N的机制2 ö分解过的Rh-M(M = Co,Ni和Cu)的双金属催化剂通过密度泛函理论(DFT)的影响。掺入Rh催化剂中的Co可以降低速率确定步骤的活化能,从而增加N 2 O分解的活性,而Ni和Cu则表现出相反的性能。制备了一系列负载在SBA-15上的RhM催化剂,并将其应用于N 2 O催化分解。确定Rh-M催化剂对N 2 O分解的催化活性趋势为Rh 7 Co 1 / SBA-15> Rh / SBA-15> Rh7 Ni 1 / SBA-15> Rh 7 Cu 1 / SBA-15,与相应的DFT计算结果一致。

更新日期:2017-12-15
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